(3S,8S)-8-{(S)-1-Carboxy-2-[4-(2,3-dimethyl-pyridin-4-yloxy)-phenyl]-ethylcarbamoyl}-3-[4-(3,4-dichloro-benzyloxy)-phenyl]-2,3,8,9-tetrahydro-6H-[1,4]dioxino[2,3-g]isoquinoline-7-carboxylic acid isopropyl ester (HCID 58327363)

기본 정보

표준 SMILES: Cc1nccc(Oc2ccc(C[C@H](NC(=O)[C@@H]3Cc4cc5c(cc4CN3C(=O)OC(C)C)O[C@@H](c3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)CO5)C(=O)O)cc2)c1C
InChIKey: IWVVKJTYOKEXKD-IAKNFJPBSA-N
분자식: C45H43Cl2N3O9
평균 분자량: 840.7 g/mol

이름 및 식별자

우선 이름: (3S,8S)-8-{(S)-1-Carboxy-2-[4-(2,3-dimethyl-pyridin-4-yloxy)-phenyl]-ethylcarbamoyl}-3-[4-(3,4-dichloro-benzyloxy)-phenyl]-2,3,8,9-tetrahydro-6H-[1,4]dioxino[2,3-g]isoquinoline-7-carboxylic acid isopropyl ester
IUPAC: (2S)-2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-propan-2-yloxycarbonyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-[(2,3-dimethyl-4-pyridinyl)oxy]phenyl]propanoic acid

이름 및 동의어

SCHEMBL2016325IWVVKJTYOKEXKD-IAKNFJPBSA-N(3S,8S)-8-{(S)-1-Carboxy-2-[4-(2,3-dimethyl-pyridin-4-yloxy)-phenyl]-ethylcarbamoyl}-3-[4-(3,4-dichloro-benzyloxy)-phenyl]-2,3,8,9-tetrahydro-6H-[1,4]dioxino[2,3-g]isoquinoline-7-carboxylic acid isopropyl ester

데이터베이스 식별자

PubChem CID: 58327363

물성

구조 계산 물성

XLogP: 8.6
극성 표면적: 146 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 10
회전 가능 결합 수: 13
무거운 원자 수: 59
형식 전하: 0
복잡도: 1,400

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